(3S,4S)-4-methyl-1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidine-3,4-diol

• ChemBase编号: 597980
• 分子式: C14H18N4O4S
• 平均质量: 338.38212
• 单一同位素质量: 338.10487608
• SMILES: N1(C(=O)c2oc(cc2)CSc2[nH]cnn2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C14H18N4O4S/c1-14(21)4-5-18(6-11(14)19)12(20)10-3-2-9(22-10)7-23-13-15-8-16-17-13/h2-3,8,11,19,21H,4-7H2,1H3,(H,15,16,17)/t11-,14-/m0/s1
• InChIKey: LNWKFGWRUVBOGF-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 8.834147
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1421955
• LogD (pH = 7.4): -1.1559194
• Log P: -1.1418393
• 摩尔折射率: 86.8768 cm^3
• 极化性: 32.184284 Å^3
• 极化表面积: 115.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.99
• LOG S: -2.13
• 极化表面积: 115.48 Å^2
• 可自由旋转的化学键: 4